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DAMASK_EICMD/code/DAMASK_spectral_Driver.f90

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further work on modularization, basic scheme is now calculating the same results as DAMASK_spectral.f90
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!--------------------------------------------------------------------------------------------------
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!* $Id$
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!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Driver controlling inner and outer load case looping of the various spectral solvers
!--------------------------------------------------------------------------------------------------
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program DAMASK_spectral_Driver
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use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
use DAMASK_interface, only: &
DAMASK_interface_init, &
loadCaseFile, &
geometryFile, &
getSolverWorkingDirectoryName, &
getSolverJobName, &
appendToOutFile
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use prec, only: &
pInt, &
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pReal, &
DAMASK_NaN
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use IO, only: &
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IO_isBlank, &
IO_open_file, &
IO_stringPos, &
IO_stringValue, &
IO_floatValue, &
IO_intValue, &
IO_error, &
IO_lc, &
IO_read_jobBinaryFile, &
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IO_write_jobBinaryFile
use math
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use mesh, only : &
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res, &
geomdim, &
mesh_NcpElems
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use CPFEM, only: &
CPFEM_initAll
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use FEsolving, only: &
restartWrite, &
restartInc
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use numerics, only: &
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rotation_tol, &
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mySpectralSolver
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use homogenization, only: &
materialpoint_sizeResults, &
materialpoint_results
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use DAMASK_spectral_Utilities, only: &
boundaryCondition, &
solutionState, &
debugGeneral
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use DAMASK_spectral_SolverBasic
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use DAMASK_spectral_SolverAL
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implicit none
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type loadCase
real(pReal), dimension (3,3) :: rotation = math_I3 ! rotation of BC
type(boundaryCondition) :: P, & ! stress BC
deformation ! deformation BC (Fdot or L)
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real(pReal) :: time = 0.0_pReal, & ! length of increment
temperature = 300.0_pReal ! isothermal starting conditions
integer(pInt) :: incs = 0_pInt, & ! number of increments
outputfrequency = 1_pInt, & ! frequency of result writes
restartfrequency = 0_pInt, & ! frequency of restart writes
logscale = 0_pInt ! linear/logaritmic time inc flag
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logical :: followFormerTrajectory = .true. ! follow trajectory of former loadcase
end type loadCase
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!--------------------------------------------------------------------------------------------------
! variables related to information from load case and geom file
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real(pReal), dimension(9) :: temp_valueVector !> temporarily from loadcase file when reading in tensors
logical, dimension(9) :: temp_maskVector !> temporarily from loadcase file when reading in tensors
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integer(pInt), parameter :: maxNchunksLoadcase = (1_pInt + 9_pInt)*3_pInt +& ! deformation, rotation, and stress
(1_pInt + 1_pInt)*5_pInt +& ! time, (log)incs, temp, restartfrequency, and outputfrequency
1_pInt, & ! dropguessing
maxNchunksGeom = 7_pInt, & ! 4 identifiers, 3 values
myUnit = 234_pInt
integer(pInt), dimension(1_pInt + maxNchunksLoadcase*2_pInt) :: positions ! this is longer than needed for geometry parsing
integer(pInt) :: &
N_l = 0_pInt, &
N_t = 0_pInt, &
N_n = 0_pInt, &
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N_Fdot = 0_pInt ! number of Fourier points
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character(len=1024) :: &
line
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!--------------------------------------------------------------------------------------------------
! loop variables, convergence etc.
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real(pReal), dimension(3,3), parameter :: ones = 1.0_pReal, zeroes = 0.0_pReal
real(pReal) :: time = 0.0_pReal, time0 = 0.0_pReal, timeinc = 1.0_pReal, timeinc_old = 0.0_pReal ! elapsed time, begin of interval, time interval, previous time interval
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real(pReal) :: guessmode
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real(pReal), dimension(3,3) :: temp33_Real
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integer(pInt) :: i, j, k, l, errorID
integer(pInt) :: currentLoadcase = 0_pInt, inc, &
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totalIncsCounter = 0_pInt,&
notConvergedCounter = 0_pInt, convergedCounter = 0_pInt
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character(len=6) :: loadcase_string
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type(loadCase), allocatable, dimension(:) :: loadCases
type(solutionState) solres
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!--------------------------------------------------------------------------------------------------
! init DAMASK (all modules)
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call CPFEM_initAll(temperature = 300.0_pReal, element = 1_pInt, IP= 1_pInt)
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write(6,'(a)') ''
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write(6,'(a)') ' <<<+- DAMASK_spectral_Driver init -+>>>'
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write(6,'(a)') ' $Id$'
#include "compilation_info.f90"
write(6,'(a)') ''
!--------------------------------------------------------------------------------------------------
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! reading basic information from load case file and allocate data structure containing load cases
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call IO_open_file(myUnit,trim(loadCaseFile))
rewind(myUnit)
do
read(myUnit,'(a1024)',END = 100) line
if (IO_isBlank(line)) cycle ! skip empty lines
positions = IO_stringPos(line,maxNchunksLoadcase)
do i = 1_pInt, maxNchunksLoadcase, 1_pInt ! reading compulsory parameters for loadcase
select case (IO_lc(IO_stringValue(line,positions,i)))
case('l','velocitygrad','velgrad','velocitygradient')
N_l = N_l + 1_pInt
case('fdot','dotf')
N_Fdot = N_Fdot + 1_pInt
case('t','time','delta')
N_t = N_t + 1_pInt
case('n','incs','increments','steps','logincs','logincrements','logsteps')
N_n = N_n + 1_pInt
end select
enddo ! count all identifiers to allocate memory and do sanity check
enddo
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100 if ((N_l + N_Fdot /= N_n) .or. (N_n /= N_t)) & ! sanity check
call IO_error(error_ID=837_pInt,ext_msg = trim(loadCaseFile)) ! error message for incomplete loadcase
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allocate (loadCases(N_n))
loadCases%P%myType='p'
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!--------------------------------------------------------------------------------------------------
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! reading the load case and assign values to the allocated data structure
rewind(myUnit)
do
read(myUnit,'(a1024)',END = 101) line
if (IO_isBlank(line)) cycle ! skip empty lines
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currentLoadCase = currentLoadCase + 1_pInt
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positions = IO_stringPos(line,maxNchunksLoadcase)
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do i = 1_pInt,maxNchunksLoadcase
select case (IO_lc(IO_stringValue(line,positions,i)))
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case('fdot','dotf','l','velocitygrad','velgrad','velocitygradient') ! assign values for the deformation BC matrix
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if (IO_lc(IO_stringValue(line,positions,i)) == 'l'.or. & ! in case of given L, set flag to true
IO_lc(IO_stringValue(line,positions,i)) == 'velocitygrad'.or.&
IO_lc(IO_stringValue(line,positions,i)) == 'velgrad'.or.&
IO_lc(IO_stringValue(line,positions,i)) == 'velocitygradient') then
loadCases(currentLoadCase)%deformation%myType = 'l'
else
loadCases(currentLoadCase)%deformation%myType = 'fdot'
endif
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forall (j = 1_pInt:9_pInt) temp_maskVector(j) = IO_stringValue(line,positions,i+j) /= '*'
do j = 1_pInt,9_pInt
if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,positions,i+j)
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enddo
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loadCases(currentLoadCase)%deformation%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))
loadCases(currentLoadCase)%deformation%maskFloat = merge(ones,zeroes,&
loadCases(currentLoadCase)%deformation%maskLogical)
loadCases(currentLoadCase)%deformation%values = math_plain9to33(temp_valueVector)
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case('p','pk1','piolakirchhoff','stress')
temp_valueVector = 0.0_pReal
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forall (j = 1_pInt:9_pInt) temp_maskVector(j) = IO_stringValue(line,positions,i+j) /= '*'
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do j = 1_pInt,9_pInt
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if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,positions,i+j)
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enddo
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loadCases(currentLoadCase)%P%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))
loadCases(currentLoadCase)%P%maskFloat = merge(ones,zeroes,&
loadCases(currentLoadCase)%P%maskLogical)
loadCases(currentLoadCase)%P%values = math_plain9to33(temp_valueVector)
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case('t','time','delta') ! increment time
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loadCases(currentLoadCase)%time = IO_floatValue(line,positions,i+1_pInt)
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case('temp','temperature') ! starting temperature
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loadCases(currentLoadCase)%temperature = IO_floatValue(line,positions,i+1_pInt)
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case('n','incs','increments','steps') ! number of increments
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loadCases(currentLoadCase)%incs = IO_intValue(line,positions,i+1_pInt)
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case('logincs','logincrements','logsteps') ! number of increments (switch to log time scaling)
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loadCases(currentLoadCase)%incs = IO_intValue(line,positions,i+1_pInt)
loadCases(currentLoadCase)%logscale = 1_pInt
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case('f','freq','frequency','outputfreq') ! frequency of result writings
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loadCases(currentLoadCase)%outputfrequency = IO_intValue(line,positions,i+1_pInt)
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case('r','restart','restartwrite') ! frequency of writing restart information
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loadCases(currentLoadCase)%restartfrequency = max(0_pInt,IO_intValue(line,positions,i+1_pInt))
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case('guessreset','dropguessing')
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loadCases(currentLoadCase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory
case('euler') ! rotation of currentLoadCase given in euler angles
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l = 0_pInt ! assuming values given in radians
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k = 1_pInt ! assuming keyword indicating degree/radians
select case (IO_lc(IO_stringValue(line,positions,i+1_pInt)))
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case('deg','degree')
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l = 1_pInt ! for conversion from degree to radian
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case('rad','radian')
case default
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k = 0_pInt ! immediately readingk in angles, assuming radians
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end select
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forall(j = 1_pInt:3_pInt) temp33_Real(j,1) = &
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IO_floatValue(line,positions,i+k+j) * real(l,pReal) * inRad
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loadCases(currentLoadCase)%rotation = math_EulerToR(temp33_Real(:,1))
case('rotation','rot') ! assign values for the rotation of currentLoadCase matrix
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temp_valueVector = 0.0_pReal
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forall (j = 1_pInt:9_pInt) temp_valueVector(j) = IO_floatValue(line,positions,i+j)
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loadCases(currentLoadCase)%rotation = math_plain9to33(temp_valueVector)
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end select
enddo; enddo
101 close(myUnit)
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!--------------------------------------------------------------------------------------------------
! consistency checks and output of load case
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loadCases(1)%followFormerTrajectory = .false. ! cannot guess along trajectory for first inc of first currentLoadCase
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errorID = 0_pInt
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checkLoadcases: do currentLoadCase = 1_pInt, size(loadCases)
write (loadcase_string, '(i6)' ) currentLoadCase
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write(6,'(2x,a,i6)') 'load case: ', currentLoadCase
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if (.not. loadCases(currentLoadCase)%followFormerTrajectory) write(6,'(2x,a)') 'drop guessing along trajectory'
if (loadCases(currentLoadCase)%deformation%myType=='l') then
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do j = 1_pInt, 3_pInt
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if (any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .true.) .and. &
any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .false.)) errorID = 832_pInt ! each row should be either fully or not at all defined
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enddo
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write(6,'(2x,a)') 'velocity gradient:'
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else
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write(6,'(2x,a)') 'deformation gradient rate:'
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endif
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write (6,'(3(3(3x,f12.7,1x)/))',advance='no') merge(math_transpose33(loadCases(currentLoadCase)%deformation%values),&
reshape(spread(DAMASK_NaN,1,9),[ 3,3]),transpose(loadCases(currentLoadCase)%deformation%maskLogical))
write (6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'stress / GPa:',&
1e-9_pReal*merge(math_transpose33(loadCases(currentLoadCase)%P%values),&
reshape(spread(DAMASK_NaN,1,9),[ 3,3]),transpose(loadCases(currentLoadCase)%P%maskLogical))
if (any(loadCases(currentLoadCase)%rotation /= math_I3)) &
write (6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',&
math_transpose33(loadCases(currentLoadCase)%rotation)
write(6,'(2x,a,f12.6)') 'temperature:', loadCases(currentLoadCase)%temperature
write(6,'(2x,a,f12.6)') 'time: ', loadCases(currentLoadCase)%time
write(6,'(2x,a,i5)') 'increments: ', loadCases(currentLoadCase)%incs
write(6,'(2x,a,i5)') 'output frequency: ', loadCases(currentLoadCase)%outputfrequency
write(6,'(2x,a,i5)') 'restart frequency: ', loadCases(currentLoadCase)%restartfrequency
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if (any(loadCases(currentLoadCase)%P%maskLogical .eqv. loadCases(currentLoadCase)%deformation%maskLogical)) errorID = 831_pInt ! exclusive or masking only
if (any(loadCases(currentLoadCase)%P%maskLogical .and. transpose(loadCases(currentLoadCase)%P%maskLogical) .and. &
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reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3]))) &
errorID = 838_pInt ! no rotation is allowed by stress BC
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if (any(abs(math_mul33x33(loadCases(currentLoadCase)%rotation,math_transpose33(loadCases(currentLoadCase)%rotation))&
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-math_I3) > reshape(spread(rotation_tol,1,9),[ 3,3]))&
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.or. abs(math_det33(loadCases(currentLoadCase)%rotation)) > 1.0_pReal + rotation_tol)&
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errorID = 846_pInt ! given rotation matrix contains strain
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if (loadCases(currentLoadCase)%time < 0.0_pReal) errorID = 834_pInt ! negative time increment
if (loadCases(currentLoadCase)%incs < 1_pInt) errorID = 835_pInt ! non-positive incs count
if (loadCases(currentLoadCase)%outputfrequency < 1_pInt) errorID = 836_pInt ! non-positive result frequency
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if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string)
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enddo checkLoadcases
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select case (myspectralsolver)
case (DAMASK_spectral_SolverBasic_label)
call basic_init()
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case (DAMASK_spectral_SolverAL_label)
call AL_init()
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end select
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!--------------------------------------------------------------------------------------------------
! write header of output file
if (appendToOutFile) then
open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())//'.spectralOut',&
form='UNFORMATTED', position='APPEND', status='OLD')
else
open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())//'.spectralOut',&
form='UNFORMATTED',status='REPLACE')
write(538) 'load', trim(loadCaseFile)
write(538) 'workingdir', trim(getSolverWorkingDirectoryName())
write(538) 'geometry', trim(geometryFile)
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write(538) 'resolution', res
write(538) 'dimension', geomdim
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write(538) 'materialpoint_sizeResults', materialpoint_sizeResults
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write(538) 'loadcases', size(loadCases)
write(538) 'frequencies', loadCases%outputfrequency ! one entry per currentLoadCase
write(538) 'times', loadCases%time ! one entry per currentLoadCase
write(538) 'logscales', loadCases%logscale
write(538) 'increments', loadCases%incs ! one entry per currentLoadCase
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write(538) 'startingIncrement', restartInc - 1_pInt ! start with writing out the previous inc
write(538) 'eoh' ! end of header
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write(538) materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:mesh_NcpElems) ! initial (non-deformed or read-in) results
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if (debugGeneral) write(6,'(a)') 'Header of result file written out'
endif
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!--------------------------------------------------------------------------------------------------
! loopping over loadcases
loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases)
time0 = time ! currentLoadCase start time
if (loadCases(currentLoadCase)%followFormerTrajectory) then
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guessmode = 1.0_pReal
else
guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first inc
endif
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!--------------------------------------------------------------------------------------------------
! loop oper incs defined in input file for current currentLoadCase
incLooping: do inc = 1_pInt, loadCases(currentLoadCase)%incs
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totalIncsCounter = totalIncsCounter + 1_pInt
!--------------------------------------------------------------------------------------------------
! forwarding time
timeinc_old = timeinc
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if (loadCases(currentLoadCase)%logscale == 0_pInt) then ! linear scale
timeinc = loadCases(currentLoadCase)%time/loadCases(currentLoadCase)%incs ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used
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else
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if (currentLoadCase == 1_pInt) then ! 1st currentLoadCase of logarithmic scale
if (inc == 1_pInt) then ! 1st inc of 1st currentLoadCase of logarithmic scale
timeinc = loadCases(1)%time*(2.0_pReal**real( 1_pInt-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd
else ! not-1st inc of 1st currentLoadCase of logarithmic scale
timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1_pInt-loadCases(1)%incs ,pReal))
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endif
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else ! not-1st currentLoadCase of logarithmic scale
timeinc = time0 *( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc,pReal)/&
real(loadCases(currentLoadCase)%incs ,pReal))&
-(1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( (inc-1_pInt),pReal)/&
real(loadCases(currentLoadCase)%incs ,pReal)) )
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endif
endif
time = time + timeinc
if(totalIncsCounter >= restartInc) then ! do calculations (otherwise just forwarding)
!--------------------------------------------------------------------------------------------------
! report begin of new increment
write(6,'(a)') '##################################################################'
write(6,'(A,I5.5,A,es12.5)') 'Increment ', totalIncsCounter, ' Time ',time
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select case (myspectralsolver)
case (DAMASK_spectral_SolverBasic_label)
solres = basic_solution (&
guessmode,timeinc,timeinc_old, &
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P_BC = loadCases(currentLoadCase)%P, &
F_BC = loadCases(currentLoadCase)%deformation, &
temperature_bc = loadCases(currentLoadCase)%temperature, &
rotation_BC = loadCases(currentLoadCase)%rotation)
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case (DAMASK_spectral_SolverAL_label)
solres = AL_solution (&
guessmode,timeinc,timeinc_old, &
P_BC = loadCases(currentLoadCase)%P, &
F_BC = loadCases(currentLoadCase)%deformation, &
temperature_bc = loadCases(currentLoadCase)%temperature, &
rotation_BC = loadCases(currentLoadCase)%rotation)
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end select
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write(6,'(a)') ''
write(6,'(a)') '=================================================================='
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if(solres%converged) then
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convergedCounter = convergedCounter + 1_pInt
write(6,'(A,I5.5,A)') 'increment ', totalIncsCounter, ' converged'
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else
write(6,'(A,I5.5,A)') 'increment ', totalIncsCounter, ' NOT converged'
notConvergedCounter = notConvergedCounter + 1_pInt
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endif
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if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) then ! at output frequency
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write(6,'(a)') ''
write(6,'(a)') '... writing results to file ......................................'
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write(538) materialpoint_results ! write result to file
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endif
endif ! end calculation/forwarding
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guessmode = 1.0_pReal ! keep guessing along former trajectory during same currentLoadCase
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enddo incLooping
enddo loadCaseLooping
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select case (myspectralsolver)
case (DAMASK_spectral_SolverBasic_label)
call basic_destroy()
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case (DAMASK_spectral_SolverAL_label)
call AL_destroy()
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end select
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write(6,'(a)') ''
write(6,'(a)') '##################################################################'
write(6,'(i6.6,a,i6.6,a,f5.1,a)') convergedCounter, ' out of ', &
notConvergedCounter + convergedCounter, ' (', &
real(convergedCounter, pReal)/&
real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, &
' %) increments converged!'
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close(538)
if (notConvergedCounter > 0_pInt) call quit(3_pInt)
call quit(0_pInt)
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end program DAMASK_spectral_Driver
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!1
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subroutine quit(stop_id)
use prec, only: &
pInt
implicit none
integer(pInt), intent(in) :: stop_id
integer, dimension(8) :: dateAndTime ! type default integer
call date_and_time(values = dateAndTime)
write(6,'(/,a)') 'DAMASK terminated on:'
write(6,'(a,2(i2.2,a),i4.4)') 'Date: ',dateAndTime(3),'/',&
dateAndTime(2),'/',&
dateAndTime(1)
write(6,'(a,2(i2.2,a),i2.2)') 'Time: ',dateAndTime(5),':',&
dateAndTime(6),':',&
dateAndTime(7)
if (stop_id == 0_pInt) stop 0 ! normal termination
if (stop_id < 0_pInt) then ! trigger regridding
write(0,'(a,i6)') 'restart at ', stop_id*(-1_pInt)
stop 2
endif
if (stop_id == 3_pInt) stop 3 ! not all steps converged
stop 1 ! error (message from IO_error)
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end subroutine